(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one

C29H31F6N3O3S — CID 11599761

IUPAC(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCCCCN1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C29H31F6N3O3S/c1-3-4-5-10-37-11-13-38(14-12-37)27-36-26(39)25(42-27)16-19-6-9-23(24(15-19)40-2)41-18-20-7-8-21(28(30,31)32)17-22(20)29(33,34)35/h6-9,15-17H,3-5,10-14,18H2,1-2H3/b25-16-
InChIKeyYSFVTNOAKHLZSX-XYGWBWBKSA-N
MW615.64 g/mol
LogP7.09
Rot. Bonds9

About (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 11599761) has the molecular formula C29H31F6N3O3S and a molecular weight of 615.64 g/mol. Its IUPAC name is (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID11599761
Molecular FormulaC29H31F6N3O3S
Molecular Weight615.64 g/mol
Exact Mass615.20
IUPAC Name(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCCCCN1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C29H31F6N3O3S/c1-3-4-5-10-37-11-13-38(14-12-37)27-36-26(39)25(42-27)16-19-6-9-23(24(15-19)40-2)41-18-20-7-8-21(28(30,31)32)17-22(20)29(33,34)35/h6-9,15-17H,3-5,10-14,18H2,1-2H3/b25-16-
InChIKeyYSFVTNOAKHLZSX-XYGWBWBKSA-N
XLogP7.09
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one (CID 11599761) is (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one is CCCCCN1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1.
What is the InChIKey of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is YSFVTNOAKHLZSX-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H31F6N3O3S/c1-3-4-5-10-37-11-13-38(14-12-37)27-36-26(39)25(42-27)16-19-6-9-23(24(15-19)40-2)41-18-20-7-8-21(28(30,31)32)17-22(20)29(33,34)35/h6-9,15-17H,3-5,10-14,18H2,1-2H3/b25-16-.
What are the key properties of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 615.64 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-pentylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11599761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).